3-methyl-8-methylsulfanyl-7H-purin-6-imine

C7H9N5S — CID 171979156

IUPAC3-methyl-8-methylsulfanyl-7H-purin-6-imine
SMILES[H]/N=c1\ncn(C)c2nc(SC)[nH]c12
InChIInChI=1S/C7H9N5S/c1-12-3-9-5(8)4-6(12)11-7(10-4)13-2/h3,8H,1-2H3,(H,10,11)/b8-5-
InChIKeyPMYIWOVCBQUWFR-YVMONPNESA-N
MW195.25 g/mol
LogP0.50
Rot. Bonds1

About 3-methyl-8-methylsulfanyl-7H-purin-6-imine

3-methyl-8-methylsulfanyl-7H-purin-6-imine (PubChem CID 171979156) has the molecular formula C7H9N5S and a molecular weight of 195.25 g/mol. Its IUPAC name is 3-methyl-8-methylsulfanyl-7H-purin-6-imine.

Molecular Properties

Compound Name3-methyl-8-methylsulfanyl-7H-purin-6-imine
PubChem CID171979156
Molecular FormulaC7H9N5S
Molecular Weight195.25 g/mol
Exact Mass195.06
IUPAC Name3-methyl-8-methylsulfanyl-7H-purin-6-imine
SMILES[H]/N=c1\ncn(C)c2nc(SC)[nH]c12
InChIInChI=1S/C7H9N5S/c1-12-3-9-5(8)4-6(12)11-7(10-4)13-2/h3,8H,1-2H3,(H,10,11)/b8-5-
InChIKeyPMYIWOVCBQUWFR-YVMONPNESA-N
XLogP0.50
TPSA70.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.25
LogP ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-8-methylsulfanyl-7H-purin-6-imine?
The IUPAC name of 3-methyl-8-methylsulfanyl-7H-purin-6-imine (CID 171979156) is 3-methyl-8-methylsulfanyl-7H-purin-6-imine.
What is the SMILES notation for 3-methyl-8-methylsulfanyl-7H-purin-6-imine?
The canonical SMILES for 3-methyl-8-methylsulfanyl-7H-purin-6-imine is [H]/N=c1\ncn(C)c2nc(SC)[nH]c12.
What is the InChIKey of 3-methyl-8-methylsulfanyl-7H-purin-6-imine?
The InChIKey is PMYIWOVCBQUWFR-YVMONPNESA-N. The full InChI is InChI=1S/C7H9N5S/c1-12-3-9-5(8)4-6(12)11-7(10-4)13-2/h3,8H,1-2H3,(H,10,11)/b8-5-.
What are the key properties of 3-methyl-8-methylsulfanyl-7H-purin-6-imine?
3-methyl-8-methylsulfanyl-7H-purin-6-imine has a molecular weight of 195.25 g/mol, XLogP of 0.50, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-8-methylsulfanyl-7H-purin-6-imine is sourced from PubChem (CID 171979156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).